PubChemLite - Chembl68206 (C30H42N8O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCCN3CCOCC3)C)NC(=O)C4=CC(=CN4C)NC=O

InChI

InChI=1S/C30H42N8O5/c1-21(2)6-9-38-19-24(34-29(41)26-14-22(32-20-39)17-35(26)3)16-27(38)30(42)33-23-15-25(36(4)18-23)28(40)31-7-5-8-37-10-12-43-13-11-37/h14-21H,5-13H2,1-4H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)

InChIKey

CXAJGUKZQUMOIW-UHFFFAOYSA-N

Compound name

4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	595.33508	240.1
[M+Na]+	617.31702	239.3
[M-H]-	593.32052	250.0
[M+NH4]+	612.36162	240.0
[M+K]+	633.29096	237.7
[M+H-H2O]+	577.32506	229.1
[M+HCOO]-	639.32600	256.9
[M+CH3COO]-	653.34165	269.2
[M+Na-2H]-	615.30247	231.9
[M]+	594.32725	243.2
[M]-	594.32835	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.33508

240.1

[M+Na]+

617.31702

239.3

[M-H]-

593.32052

250.0

[M+NH4]+

612.36162

240.0

[M+K]+

633.29096

237.7

[M+H-H2O]+

577.32506

229.1

[M+HCOO]-

639.32600

256.9

[M+CH3COO]-

653.34165

269.2

[M+Na-2H]-

615.30247

231.9

[M]+

594.32725

243.2

[M]-

594.32835

243.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl68206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe